#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100787.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100787 _chemical_formula_sum 'C21 H17 B F4 O2 Ru S' _chemical_formula_weight 521.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.394(4) _cell_length_b 11.003(5) _cell_length_c 19.963(9) _cell_angle_alpha 90.00 _cell_angle_beta 98.660(8) _cell_angle_gamma 90.00 _cell_volume 2039.7(16) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 968 _cell_measurement_theta_min 3.72 _cell_measurement_theta_max 27.98 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.698 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 0.922 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19275 _diffrn_reflns_av_R_equivalents 0.0394 _diffrn_reflns_av_sigmaI/netI 0.0317 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 28.29 _reflns_number_total 4706 _reflns_number_gt 4286 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+37.5477P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4706 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0833 _refine_ls_R_factor_gt 0.0787 _refine_ls_wR_factor_ref 0.1945 _refine_ls_wR_factor_gt 0.1925 _refine_ls_goodness_of_fit_ref 1.222 _refine_ls_restrained_S_all 1.222 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.72984(7) 0.35635(5) 0.86245(3) 0.02182(18) Uani 1 1 d . . . S1 S 0.91539(19) 0.23719(15) 0.92743(9) 0.0189(4) Uani 1 1 d . . . C1 C 1.0391(7) -0.0675(6) 0.8479(4) 0.0190(14) Uani 1 1 d . . . H1 H 1.0181 -0.1513 0.8527 0.023 Uiso 1 1 calc R . . C2 C 1.1427(9) -0.0296(7) 0.8066(4) 0.0240(15) Uani 1 1 d . . . C3 C 1.1724(8) 0.0952(7) 0.8011(4) 0.0230(15) Uani 1 1 d . . . H3 H 1.2417 0.1201 0.7738 0.028 Uiso 1 1 calc R . . C4 C 1.1033(8) 0.1823(7) 0.8343(4) 0.0234(15) Uani 1 1 d . . . H4 H 1.1240 0.2663 0.8304 0.028 Uiso 1 1 calc R . . C6 C 0.7383(8) 0.1110(7) 1.0068(4) 0.0228(15) Uani 1 1 d . . . H6 H 0.7166 0.1849 1.0277 0.027 Uiso 1 1 calc R . . C7 C 0.6799(8) 0.0015(7) 1.0239(4) 0.0238(15) Uani 1 1 d . . . H7 H 0.6163 0.0012 1.0567 0.029 Uiso 1 1 calc R . . C8 C 0.7122(8) -0.1085(7) 0.9942(4) 0.0237(15) Uani 1 1 d . . . C9 C 0.8076(8) -0.1086(7) 0.9477(4) 0.0242(15) Uani 1 1 d . . . H9 H 0.8329 -0.1832 0.9286 0.029 Uiso 1 1 calc R . . C10 C 0.8667(7) -0.0003(6) 0.9284(4) 0.0192(14) Uani 1 1 d . . . C11 C 0.9700(8) 0.0199(6) 0.8808(4) 0.0210(14) Uani 1 1 d . . . C12 C 0.8293(8) 0.1090(6) 0.9582(4) 0.0192(14) Uani 1 1 d . . . C13 C 1.0026(8) 0.1426(7) 0.8738(4) 0.0210(14) Uani 1 1 d . . . C14 C 1.2231(11) -0.1213(7) 0.7710(5) 0.0334(19) Uani 1 1 d . . . H14A H 1.2888 -0.0791 0.7451 0.050 Uiso 1 1 calc R . . H14B H 1.1545 -0.1699 0.7402 0.050 Uiso 1 1 calc R . . H14C H 1.2785 -0.1748 0.8045 0.050 Uiso 1 1 calc R . . C16 C 0.6447(9) -0.2260(7) 1.0136(5) 0.0320(18) Uani 1 1 d . . . H16A H 0.5810 -0.2091 1.0471 0.048 Uiso 1 1 calc R . . H16B H 0.7206 -0.2824 1.0329 0.048 Uiso 1 1 calc R . . H16C H 0.5888 -0.2625 0.9731 0.048 Uiso 1 1 calc R . . C17 C 0.6132(10) 0.2152(8) 0.8415(5) 0.0347(19) Uani 1 1 d . . . C18 C 0.8069(11) 0.3413(9) 0.7797(5) 0.038(2) Uani 1 1 d . . . C19 C 0.7813(10) 0.5105(7) 0.9349(5) 0.0315(18) Uani 1 1 d . . . H19 H 0.8713 0.5192 0.9684 0.038 Uiso 1 1 calc R . . C20 C 0.7582(10) 0.5590(7) 0.8695(5) 0.035(2) Uani 1 1 d . . . H20 H 0.8278 0.6088 0.8478 0.041 Uiso 1 1 calc R . . C21 C 0.6127(11) 0.5295(8) 0.8408(5) 0.041(2) Uani 1 1 d . . . H21 H 0.5624 0.5564 0.7955 0.049 Uiso 1 1 calc R . . C22 C 0.5492(11) 0.4669(8) 0.8900(6) 0.044(2) Uani 1 1 d . . . H22 H 0.4462 0.4407 0.8854 0.053 Uiso 1 1 calc R . . C23 C 0.6514(10) 0.4534(8) 0.9475(5) 0.036(2) Uani 1 1 d . . . H23 H 0.6346 0.4162 0.9913 0.043 Uiso 1 1 calc R . . O1 O 0.5427(9) 0.1317(7) 0.8311(4) 0.053(2) Uani 1 1 d . . . O2 O 0.8472(11) 0.3373(9) 0.7286(4) 0.068(3) Uani 1 1 d . . . B1 B 0.8510(12) 0.4150(9) 0.1187(5) 0.033(2) Uani 1 1 d . . . F1 F 0.7126(6) 0.3663(6) 0.1154(4) 0.0534(16) Uani 1 1 d . . . F2 F 0.9183(6) 0.3607(5) 0.0698(3) 0.0409(12) Uani 1 1 d . . . F3 F 0.8387(9) 0.5391(5) 0.1073(3) 0.0614(19) Uani 1 1 d . . . F4 F 0.9278(7) 0.3924(6) 0.1826(3) 0.0495(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0229(3) 0.0176(3) 0.0244(3) 0.0005(2) 0.0019(2) 0.0038(2) S1 0.0209(8) 0.0144(8) 0.0221(8) -0.0008(6) 0.0051(7) 0.0022(6) C1 0.015(3) 0.015(3) 0.028(4) 0.001(3) 0.006(3) 0.002(3) C2 0.031(4) 0.016(3) 0.026(4) -0.005(3) 0.007(3) 0.001(3) C3 0.021(4) 0.027(4) 0.022(3) 0.007(3) 0.004(3) -0.003(3) C4 0.023(4) 0.019(3) 0.026(4) 0.006(3) 0.000(3) 0.000(3) C6 0.023(4) 0.024(4) 0.022(3) -0.002(3) 0.002(3) 0.003(3) C7 0.023(4) 0.026(4) 0.024(4) 0.000(3) 0.007(3) -0.002(3) C8 0.021(4) 0.021(3) 0.029(4) 0.004(3) 0.002(3) 0.000(3) C9 0.026(4) 0.017(3) 0.028(4) -0.002(3) 0.000(3) -0.001(3) C10 0.015(3) 0.019(3) 0.024(3) 0.004(3) 0.003(3) 0.003(3) C11 0.023(4) 0.016(3) 0.023(4) 0.001(3) 0.000(3) -0.001(3) C12 0.020(3) 0.015(3) 0.021(3) 0.002(3) 0.002(3) 0.004(3) C13 0.023(3) 0.018(3) 0.021(3) -0.002(3) 0.002(3) 0.005(3) C14 0.048(5) 0.022(4) 0.033(4) 0.001(3) 0.016(4) 0.009(4) C16 0.031(4) 0.024(4) 0.044(5) 0.003(4) 0.012(4) -0.006(3) C17 0.033(5) 0.035(5) 0.034(5) -0.003(4) -0.001(4) 0.006(4) C18 0.050(6) 0.037(5) 0.028(4) 0.006(4) 0.004(4) 0.013(4) C19 0.032(4) 0.021(4) 0.040(5) -0.005(3) 0.002(4) 0.003(3) C20 0.039(5) 0.017(4) 0.047(5) 0.004(3) 0.002(4) 0.003(3) C21 0.046(5) 0.020(4) 0.051(6) -0.002(4) -0.012(4) 0.015(4) C22 0.031(5) 0.027(4) 0.075(7) -0.012(5) 0.008(5) 0.008(4) C23 0.040(5) 0.025(4) 0.045(5) -0.011(4) 0.019(4) 0.001(4) O1 0.055(5) 0.035(4) 0.064(5) -0.003(4) -0.009(4) -0.014(3) O2 0.089(7) 0.080(6) 0.039(4) 0.013(4) 0.024(4) 0.024(5) B1 0.049(6) 0.020(4) 0.031(5) 0.000(4) 0.011(4) 0.000(4) F1 0.037(3) 0.054(4) 0.072(4) 0.007(3) 0.018(3) 0.003(3) F2 0.043(3) 0.040(3) 0.041(3) -0.011(2) 0.011(2) -0.001(3) F3 0.105(6) 0.022(3) 0.058(4) 0.003(3) 0.016(4) 0.006(3) F4 0.057(4) 0.060(4) 0.031(3) 0.005(3) 0.006(3) -0.005(3)